N-(2-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)acetamide

• ChemBase编号: 351194
• 分子式: C20H20F3N3O4
• 平均质量: 423.3857096
• 单一同位素质量: 423.1405908
• SMILES: c12c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCCN(C(=O)CNC(=O)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CNC(=O)C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O4/c1-12(27)24-10-18(28)26-5-6-30-19-14(11-26)7-13(8-17(19)29-2)16-4-3-15(9-25-16)20(21,22)23/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,24,27)
• InChIKey: XAYYQKZGXQFMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)acetamide
• 别名: N-{2-[9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.56602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.239505
• LogD (pH = 7.4): 1.2425957
• Log P: 1.242638
• 摩尔折射率: 101.2138 cm^3
• 极化性: 39.25518 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.9
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4